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ERIC Number: EJ832429
Record Type: Journal
Publication Date: 2009-Mar
Pages: 7
Abstractor: As Provided
Reference Count: 23
ISSN: ISSN-0021-9584
Beyond [lambda][subscript max] Part 2: Predicting Molecular Color
Williams, Darren L.; Flaherty, Thomas J.; Alnasleh, Bassam K.
Journal of Chemical Education, v86 n3 p333-339 Mar 2009
A concise roadmap for using computational chemistry programs (i.e., Gaussian 03W) to predict the color of a molecular species is presented. A color-predicting spreadsheet is available with the online material that uses transition wavelengths and peak-shape parameters to predict the visible absorbance spectrum, transmittance spectrum, chromaticity diagram, and the standard 24-bit color values, sRGB, at several theoretical concentrations. The technique is demonstrated on azulene derivatives and phenolphthalein. The use of this color-prediction spreadsheet in our introductory chemistry lectures and the physical chemistry laboratory is described along with the applicable topic areas. The theory behind color prediction is explained, but the tool is well-suited for novice users. It has been successful in increasing student engagement with the concepts of spectroscopic absorbance and transmittance while introducing the unfamiliar concepts of standard color spaces. (Contains 4 tables, 5 figures, and 1 scheme.)
Division of Chemical Education of the American Chemical Society. Subscription Department, P.O. Box 1267, Bellmawr, NJ 08099-1267. Tel: 800-691-9846; Tel: 856-931-5825; Fax: 856-931-4115; e-mail:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: Teachers
Language: English
Sponsor: N/A
Authoring Institution: N/A